3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 816385
• 分子式: C15H14ClFN2O2S
• 平均质量: 340.8002632
• 单一同位素质量: 340.0448546
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN2O2S/c16-12-11-8(17)4-3-6-10(11)22-13(12)15(21)19-9-5-1-2-7-18-14(9)20/h3-4,6,9H,1-2,5,7H2,(H,18,20)(H,19,21)/t9-/m0/s1
• InChIKey: BCPBSKRGIWRDJZ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(3S)-2-oxo-3-azepanyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.522375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.759812
• LogD (pH = 7.4): 2.7598093
• Log P: 2.759812
• 摩尔折射率: 82.8693 cm^3
• 极化性: 32.537266 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2